5325912
 OpenBabel05082101313D

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.3248    0.4181    0.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.2537    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -0.8466    0.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2111   -1.4661   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.6331    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -0.9749   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.2636   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.3596    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    1.6257   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.4389    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -1.1100   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.5578   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.1629    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -1.5962    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -0.8687   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.6163    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    0.4150   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.1973   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.0126    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    1.6449   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    2.3448   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5325912

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
6
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 1 3 4 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051445800000007

>  <PUBCHEM_MMFF94_ENERGY>
12.7722

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18413102853627187517
13839132 238 18187083910226432829
16945 1 18336830775400822786
19973954 147 18335706013670817717
21040471 1 18271803583460014626
21922407 69 14707508982982259565
23211744 41 18335422399784563018
23552449 1 17974007546156342067
24536 1 18270391673127783673
29004967 10 17845937316511124723
5084963 1 18411141341746716466

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.98
1.57
0.89
0.19
0.24
-0.01
0.82
0.34
-0.09
0.17
0.11
-0.12
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
342.781

>  <PUBCHEM_SHAPE_VOLUME>
105

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
